reference.bib

@article{VanVoorhis2010,
  abstract = {Diabatic states have a long history in chemistry, beginning with early valence bond pictures of molecular bonding and extending through the construction of model potential energy surfaces to the modern proliferation of methods for computing these elusive states. In this review, we summarize the basic principles that define the diabatic basis and demonstrate how they can be applied in the specific context of constrained density functional theory. Using illustrative examples from electron transfer and chemical reactions, we show how the diabatic picture can be used to extract qualitative insight and quantitative predictions about energy landscapes. The review closes with a brief summary of the challenges and prospects for the further application of diabatic states in chemistry.},
  author = {{Van Voorhis}, Troy and Kowalczyk, Tim and Kaduk, Benjamin and Wang, Lee-Ping and Cheng, Chiao-Lun and Wu, Qin},
  doi = {10.1146/annurev.physchem.012809.103324},
  file = {:C$\backslash$:/Users/lenovo/Documents/Mendeley Desktop/annurev.physchem.012809.103324.pdf:pdf},
  isbn = {0066-426X},
  issn = {0066-426X},
  journal = {Annual Review of Physical Chemistry},
  keywords = {density functional,nonadiabatic,reaction dynamics},
  number = {1},
  pages = {149--170},
  pmid = {20055670},
  title = {{The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics}},
  url = {http://www.annualreviews.org/doi/10.1146/annurev.physchem.012809.103324},
  volume = {61},
  year = {2010}
}

@article{Tully1990,
  abstract = {A method is proposed for carrying out molecular dynamics simulations of processes that involve electronic transitions. The time dependent electronic Schr{\"{o}}dinger equation is solved self‐consistently with the classical mechanical equations of motion of the atoms. At each integration time step a decision is made whether to switch electronic states, according to probabilistic ‘‘fewest switches'' algorithm. If a switch occurs, the component of velocity in the direction of the nonadiabatic coupling vector is adjusted to conserve energy. The procedure allows electronic transitions to occur anywhere among any number of coupled states, governed by the quantum mechanical probabilities. The method is tested against accurate quantal calculations for three one‐dimensional, two‐state models, two of which have been specifically designed to challenge any such mixed classical–quantal dynamical theory. Although there are some discrepancies, initial indications are encouraging. The model should be applicable to a wide variety of gas‐phase and condensed‐phase phenomena occurring even down to thermal energies.},
  archivePrefix = {arXiv},
  arxivId = {arXiv:1011.1669v3},
  author = {Tully, John C.},
  doi = {10.1063/1.459170},
  eprint = {arXiv:1011.1669v3},
  file = {:C$\backslash$:/Users/lenovo/Documents/Mendeley Desktop/Tully - 1990 - Molecular dynamics with electronic transitions.pdf:pdf},
  isbn = {doi:10.1063/1.469915},
  issn = {00219606},
  journal = {The Journal of Chemical Physics},
  mendeley-groups = {ZJU/Surface Hopping,Dynamics/Surface Hopping Related,Dynamics},
  number = {2},
  pages = {1061--1071},
  pmid = {20405991},
  title = {{Molecular dynamics with electronic transitions}},
  volume = {93},
  year = {1990}
}

@article{wang2014simple,
  title={A simple solution to the trivial crossing problem in surface hopping},
  author={Wang, Linjun and Prezhdo, Oleg V},
  journal={The journal of physical chemistry letters},
  volume={5},
  number={4},
  pages={713--719},
  year={2014},
  publisher={ACS Publications}
}
@article{Qiu2018,
  author = {Qiu, Jing and Bai, Xin and Wang, Linjun},
  doi = {10.1021/acs.jpclett.8b01902},
  file = {:C$\backslash$:/Users/lenovo/Documents/Mendeley Desktop/Qiu, Bai, Wang - 2018 - Crossing Classified and Corrected Fewest Switches Surface Hopping.pdf:pdf},
  issn = {19487185},
  journal = {Journal of Physical Chemistry Letters},
  mendeley-groups = {ZJU/Surface Hopping,Dynamics/Surface Hopping Related,Dynamics},
  pages = {4319--4325},
  publisher = {American Chemical Society},
  title = {{Crossing Classified and Corrected Fewest Switches Surface Hopping}},
  volume = {9},
  year = {2018}
}

@article{Bai2018,
  abstract = {We provide an in-depth investigation of the time interval convergence when both trivial crossing and decoherence corrections are applied to Tully's fewest switches surface hopping (FSSH) algorithm. Using one force-based and one energy-based decoherence strategies as examples, we show decoherence corrections intrinsically enhance the trivial crossing problem. We propose a restricted decoherence (RD) strategy and incorporate it into the self-consistent (SC) fewest switches surface hopping algorithm [L. Wang and O. V. Prezhdo, J. Phys. Chem. Lett. 5, 713 (2014)]. The resulting SC-FSSH-RD approach is applied to general Hamiltonians with different electronic couplings and electron-phonon couplings to mimic charge transport in tens to hundreds of molecules. In all cases, SC-FSSH-RD allows us to use a large time interval of 0.1 fs for convergence and the simulation time is reduced by over one order of magnitude. Both the band and hopping mechanisms of charge transport have been captured perfectly. SC-FSSH-RD mak...},
  author = {Bai, Xin and Qiu, Jing and Wang, Linjun},
  doi = {10.1063/1.5020693},
  file = {:C$\backslash$:/Users/lenovo/Documents/Mendeley Desktop/Bai, Qiu, Wang - 2018 - An efficient solution to the decoherence enhanced trivial crossing problem in surface hopping.pdf:pdf},
  issn = {00219606},
  journal = {Journal of Chemical Physics},
  mendeley-groups = {ZJU/Surface Hopping,Dynamics/Surface Hopping Related,Dynamics},
  number = {10},
  title = {{An efficient solution to the decoherence enhanced trivial crossing problem in surface hopping}},
  volume = {148},
  year = {2018}
}

@article{wang2015fewest,
  title={Fewest switches surface hopping in Liouville space},
  author={Wang, Linjun and Sifain, Andrew E and Prezhdo, Oleg V},
  journal={The journal of physical chemistry letters},
  volume={6},
  number={19},
  pages={3827--3833},
  year={2015},
  publisher={ACS Publications}
}

@book{Szabo1989Modern,
  title={Modern quantum chemistry : introduction to advanced electronic structure theory},
  author={Szabo, Attila and Ostlund, Neil S},
  publisher={McGraw-Hill Publishing Company},
  year={1989},
}

@article{PhysRev.136.B864,
  title = {Inhomogeneous Electron Gas},
  author = {Hohenberg, P. and Kohn, W.},
  journal = {Phys. Rev.},
  volume = {136},
  issue = {3B},
  pages = {B864--B871},
  numpages = {0},
  year = {1964},
  month = {Nov},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRev.136.B864},
  url = {https://link.aps.org/doi/10.1103/PhysRev.136.B864}
}

@misc{DoubleHybrid,
   author = {wikia},
   title = {Double Hybrid},
   howpublished = {\url{http://computationalchemistry.wikia.com/wiki/Double_hybrid}}
}

@book{Tsuneda2014Density,
  title={Density Functional Theory in Quantum Chemistry},
  author={Tsuneda, Takao},
  publisher={Springer Japan},
  year={2014},
}

@misc{J.J.Sakurai2010,
  author = {{J. J. Sakurai} and Napolitano, J. J.},
  doi = {10.1119/1.14491},
  file = {:C$\backslash$:/Users/czhang/Documents/Mendeley Desktop/J. J. Sakurai, Napolitano - 2010 - Modern Quantum Mechanics.pdf:pdf},
  isbn = {0805382917},
  issn = {00029505},
  mendeley-groups = {Other ebooks/Quantum Mechanics},
  pages = {550},
  pmid = {21516889},
  title = {{Modern Quantum Mechanics}},
  year = {2010}
}

@article{Marcus1993,
  author = {Marcus, Rudolph A.},
  doi = {10.1103/RevModPhys.65.599},
  file = {:C$\backslash$:/Users/czhang/Documents/Mendeley Desktop/Snir, Weinstock - 2010 - Electron Transfer Reactions.pdf:pdf},
  isbn = {9780470224205},
  issn = {0034-6861},
  journal = {Reviews of Modern Physics},
  keywords = {Electron transfer reactions - obeying the Franck-C,Electron transfer reactions and Marcus model,Marcus model use and ion pairing impediment},
  mendeley-groups = {Dynamics},
  month = {jul},
  number = {3},
  pages = {599--610},
  title = {{Electron transfer reactions in chemistry. Theory and experiment}},
  url = {https://link.aps.org/doi/10.1103/RevModPhys.65.599},
  volume = {65},
  year = {1993}
}

@book{linear_algebra_done_right,
  title = {Linear Algebra Done Right},
  author = {Axler, Sheldon},
  publisher = {Springer},
  year = {2015}
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@book{methods_in_math_phys_liang,
  title = {数学物理方法},
  author = {梁昆淼},
  publisher = {高等教育出版社},
  year = {2010}
}

@book{Kaplan2006,
  title={Intermolecular interactions: physical picture, computational methods and model potentials},
  author={Kaplan, Ilya G},
  year={2006},
  publisher={John Wiley \& Sons}
}

@book{卡普兰2013分子间相互作用,
  title={分子间相互作用: 物理图像, 计算方法与模型势能},
  author={卡普兰},
  year={2013},
  publisher={化学工业出版社}
}

@book{numerical_calc_methods,
  title={数值计算方法},
  author={朱建新，李有法},
  year={2012},
  publisher={高等教育出版社}
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@article{colbert1992novel,
  title={A novel discrete variable representation for quantum mechanical reactive scattering via the S-matrix Kohn method},
  author={Colbert, Daniel T and Miller, William H},
  journal={The Journal of chemical physics},
  volume={96},
  number={3},
  pages={1982--1991},
  year={1992},
  publisher={AIP}
}

@article{obara1986efficient,
  title={Efficient recursive computation of molecular integrals over Cartesian Gaussian functions},
  author={Obara, Shigeru and Saika, A},
  journal={The Journal of chemical physics},
  volume={84},
  number={7},
  pages={3963--3974},
  year={1986},
  publisher={AIP}
}

@book{helgaker2014molecular,
  title={Molecular electronic-structure theory},
  author={Helgaker, Trygve and Jorgensen, Poul and Olsen, Jeppe},
  year={2014},
  publisher={John Wiley \& Sons}
}

@phdthesis{may2006density,
  title={Density fitting in explicitly correlated electronic structure theory},
  author={May, Andrew James},
  year={2006},
  school={University of Bristol}
}



@article{schuchardt2007basis,
  title={Basis set exchange: a community database for computational sciences},
  author={Schuchardt, Karen L and Didier, Brett T and Elsethagen, Todd and Sun, Lisong and Gurumoorthi, Vidhya and Chase, Jared and Li, Jun and Windus, Theresa L},
  journal={Journal of chemical information and modeling},
  volume={47},
  number={3},
  pages={1045--1052},
  year={2007},
  publisher={ACS Publications}
}

@article{johnson1988modified,
  title={Modified Broyden’s method for accelerating convergence in self-consistent calculations},
  author={Johnson, Duane D},
  journal={Physical Review B},
  volume={38},
  number={18},
  pages={12807},
  year={1988},
  publisher={APS}
}